(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C29H31N5O3 — CID 155567701

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4ncnc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C29H31N5O3/c1-36-25-12-11-19(17-26(25)37-2)27-21-7-3-4-8-22(21)29(35)34(32-27)20-13-15-33(16-14-20)28-23-9-5-6-10-24(23)30-18-31-28/h3-6,9-12,17-18,20-22H,7-8,13-16H2,1-2H3/t21-,22+/m0/s1
InChIKeySZFCSSMZLOVLEY-FCHUYYIVSA-N
MW497.60 g/mol
LogP4.44
Rot. Bonds5

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 155567701) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID155567701
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4ncnc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C29H31N5O3/c1-36-25-12-11-19(17-26(25)37-2)27-21-7-3-4-8-22(21)29(35)34(32-27)20-13-15-33(16-14-20)28-23-9-5-6-10-24(23)30-18-31-28/h3-6,9-12,17-18,20-22H,7-8,13-16H2,1-2H3/t21-,22+/m0/s1
InChIKeySZFCSSMZLOVLEY-FCHUYYIVSA-N
XLogP4.44
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 155567701) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(c4ncnc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is SZFCSSMZLOVLEY-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-36-25-12-11-19(17-26(25)37-2)27-21-7-3-4-8-22(21)29(35)34(32-27)20-13-15-33(16-14-20)28-23-9-5-6-10-24(23)30-18-31-28/h3-6,9-12,17-18,20-22H,7-8,13-16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 497.60 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155567701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).